Hi all,
I'm a new user of VASP.
These days, I try to calculate zero point energy of H2 molecule.
I made an INCAR file as followings,
SYSTEM = H2
ISMEAR = 0
SIGMA = 0.01
ISIF = 1
ISPIN = 2
PREC = Accurate
NSW = 5
IBRION = 5
ENCUT = 875
VOSKOWN =1
NFREE = 2
POTIM = 0.02
IALGO =48
GGA = PE
EDIFF = 1E-5
Is there any problem in this? And where I can find the zero-point energy?
Thanks,
Zero point energy
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againsmile
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Zero point energy
Last edited by againsmile on Sat Apr 21, 2007 2:08 am, edited 1 time in total.
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lcyin
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Zero point energy
Seemly, your INCAR settings are right, and you can find the ZPE in the OUTCAR file, which looks like this:
1 f = 130.237331 THz 818.305288 2PiTHz 4344.249631 cm-1 538.618501 meV
1 f = 130.237331 THz 818.305288 2PiTHz 4344.249631 cm-1 538.618501 meV
Last edited by lcyin on Mon Apr 23, 2007 11:48 am, edited 1 time in total.
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admin
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Zero point energy
please note that H is treated as a classical particle by VASP, though it is so light that it should be treated as a quantum particle.
[ Edited Wed May 02 2007, 02:08PM ]
[ Edited Wed May 02 2007, 02:09PM ]
[ Edited Wed May 02 2007, 02:08PM ]
[ Edited Wed May 02 2007, 02:09PM ]
Last edited by admin on Wed May 02, 2007 12:07 pm, edited 1 time in total.